cis-(2R,3S)-3-butoxy-2-cyclopropylcyclobutan-1-one

C11H18O2 — CID 122370018

IUPACcis-(2R,3S)-3-butoxy-2-cyclopropylcyclobutan-1-one
SMILESCCCCO[C@H]1CC(=O)[C@@H]1C1CC1
InChIInChI=1S/C11H18O2/c1-2-3-6-13-10-7-9(12)11(10)8-4-5-8/h8,10-11H,2-7H2,1H3/t10-,11-/m0/s1
InChIKeyZENWJQBSGTWZTK-QWRGUYRKSA-N
MW182.26 g/mol
LogP2.17
Rot. Bonds5

About cis-(2R,3S)-3-butoxy-2-cyclopropylcyclobutan-1-one

cis-(2R,3S)-3-butoxy-2-cyclopropylcyclobutan-1-one (PubChem CID 122370018) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is cis-(2R,3S)-3-butoxy-2-cyclopropylcyclobutan-1-one.

Molecular Properties

Compound Namecis-(2R,3S)-3-butoxy-2-cyclopropylcyclobutan-1-one
PubChem CID122370018
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Namecis-(2R,3S)-3-butoxy-2-cyclopropylcyclobutan-1-one
SMILESCCCCO[C@H]1CC(=O)[C@@H]1C1CC1
InChIInChI=1S/C11H18O2/c1-2-3-6-13-10-7-9(12)11(10)8-4-5-8/h8,10-11H,2-7H2,1H3/t10-,11-/m0/s1
InChIKeyZENWJQBSGTWZTK-QWRGUYRKSA-N
XLogP2.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(2R,3S)-3-butoxy-2-cyclopropylcyclobutan-1-one?
The IUPAC name of cis-(2R,3S)-3-butoxy-2-cyclopropylcyclobutan-1-one (CID 122370018) is cis-(2R,3S)-3-butoxy-2-cyclopropylcyclobutan-1-one.
What is the SMILES notation for cis-(2R,3S)-3-butoxy-2-cyclopropylcyclobutan-1-one?
The canonical SMILES for cis-(2R,3S)-3-butoxy-2-cyclopropylcyclobutan-1-one is CCCCO[C@H]1CC(=O)[C@@H]1C1CC1.
What is the InChIKey of cis-(2R,3S)-3-butoxy-2-cyclopropylcyclobutan-1-one?
The InChIKey is ZENWJQBSGTWZTK-QWRGUYRKSA-N. The full InChI is InChI=1S/C11H18O2/c1-2-3-6-13-10-7-9(12)11(10)8-4-5-8/h8,10-11H,2-7H2,1H3/t10-,11-/m0/s1.
What are the key properties of cis-(2R,3S)-3-butoxy-2-cyclopropylcyclobutan-1-one?
cis-(2R,3S)-3-butoxy-2-cyclopropylcyclobutan-1-one has a molecular weight of 182.26 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,3S)-3-butoxy-2-cyclopropylcyclobutan-1-one is sourced from PubChem (CID 122370018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).